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BioLiP Library

PDB CCD ID: D2Q
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N5 O4
InChI: InChI=1S/C23H29N5O4/c1-4-31-19(29)7-5-6-10-32-18-9-8-17(30-3)12-15(18)11-16-13-26-22-20(14(16)2)21(24)27-23(25)28-22/h8-9,12-13H,4-7,10-11H2,1-3H3,(H4,24,25,26,27,28)
InChIKey: BHQORMWWDFDSIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C
OpenEye OEToolkits 1.7.0CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC
ACDLabs 12.01O=C(OCC)CCCCOc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
Name:ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate
ZINC: ZINC000058660775
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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